MMsINC Database Search


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MMsINC code: MMs02613507

Type: Neutral
Formula: C₁₇H₁₃F₃N₄O

SMILES:

FC(F)(F)Oc1ccc(Nc2nc(nc(c2)-c2ncccc2)C)cc1

InChI:

InChI=1/C17H13F3N4O/c1-11-22-15(14-4-2-3-9-21-14)10-16(23-11)24-12-5-7-13(8-6-12)25-17(18,19)20/h2-10H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2339 kcal/mol

Physical Properties
Molecular Weight: 346.312 g/mol	logS: -4.50678	SlogP: 4.90912	Reactive groups: 0

Topological Properties
Globularity: 0.0179015	Sterimol/B1: 1.97073	Sterimol/B2: 2.67999	Sterimol/B3: 3.45083
Sterimol/B4: 7.76982	Sterimol/L: 18.8775

Surface and Volume Properties
Accessible surface: 567.044	Positive charged surface: 302.481	Negative charged surface: 264.563	Volume: 296.375
Hydrophobic surface: 387.074	Hydrophilic surface: 179.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.